CID 16204647

5'-atcgggcg-3'

Structural Information

Molecular Formula
C78H99N33O41P8S8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)O)N4C=NC5=C(N=CN=C54)N)OP(=S)(O)OCC6C(CC(O6)N7C=CC(=NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C78H99N33O41P8S8/c1-29-14-106(78(120)103-67(29)113)51-9-33(42(141-51)19-134-157(126,165)149-34-10-52(142-39(34)16-130-153(121,122)161)107-24-88-56-61(81)86-23-87-62(56)107)148-156(125,164)132-18-41-32(8-50(140-41)105-5-3-47(80)94-77(105)119)147-155(124,163)135-20-43-36(12-54(143-43)110-27-91-59-65(110)97-74(84)101-70(59)116)151-159(128,167)137-22-45-37(13-55(145-45)111-28-92-60-66(111)98-75(85)102-71(60)117)152-160(129,168)136-21-44-35(11-53(144-44)109-26-90-58-64(109)96-73(83)100-69(58)115)150-158(127,166)133-17-40-31(7-49(139-40)104-4-2-46(79)93-76(104)118)146-154(123,162)131-15-38-30(112)6-48(138-38)108-25-89-57-63(108)95-72(82)99-68(57)114/h2-5,14,23-28,30-45,48-55,112H,6-13,15-22H2,1H3,(H,123,162)(H,124,163)(H,125,164)(H,126,165)(H,127,166)(H,128,167)(H,129,168)(H2,79,93,118)(H2,80,94,119)(H2,81,86,87)(H,103,113,120)(H2,121,122,161)(H3,82,95,99,114)(H3,83,96,100,115)(H3,84,97,101,116)(H3,85,98,102,117)
InChIKey
QITVRPPTJSSZDT-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2657.2344 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2658.2417 284.4
[M+Na]+ 2680.2236 291.8
[M-H]- 2656.2271 285.2
[M+NH4]+ 2675.2682 287.2
[M+K]+ 2696.1976 288.5
[M+H-H2O]+ 2640.2317 285.3
[M+HCOO]- 2702.2326 287.4
[M+CH3COO]- 2716.2483 288.0
[M+Na-2H]- 2678.2091 291.2
[M]+ 2657.2339 291.8
[M]- 2657.2349 291.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.